Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

The chemistry of graphene oxide is discussed in this critical review Particular emphasis is directed toward the synthesis of graphene oxide, as well as its structure Graphene oxide as a substrate for a variety of chemical transformations, including its reduction to graphene-like materials, is also discussed This review will be of value to synthetic chemists interested in this emerging field of materials science, as well as those investigating applications of graphene who would find a more thorough treatment of the chemistry of graphene oxide useful in understanding the scope and limitations of current approaches which utilize this material (91 references)

/pdf/the-chemistry-of-graphene-oxide-507zcedhhu.pdf

The chemistry of graphene oxide

An improved method for the preparation of graphene oxide (GO) is described. Currently, Hummers’ method (KMnO4, NaNO3, H2SO4) is the most common method used for preparing graphene oxide. We have found that excluding the NaNO3, increasing the amount of KMnO4, and performing the reaction in a 9:1 mixture of H2SO4/H3PO4 improves the efficiency of the oxidation process. This improved method provides a greater amount of hydrophilic oxidized graphene material as compared to Hummers’ method or Hummers’ method with additional KMnO4. Moreover, even though the GO produced by our method is more oxidized than that prepared by Hummers’ method, when both are reduced in the same chamber with hydrazine, chemically converted graphene (CCG) produced from this new method is equivalent in its electrical conductivity. In contrast to Hummers’ method, the new method does not generate toxic gas and the temperature is easily controlled. This improved synthesis of GO may be important for large-scale production of GO as well as the ...

https://www.researchgate.net/file.PostFileLoader.html?id=54ca19b4cf57d79a768b4618&assetKey=AS%3A273691751976961%401442264606356

Improved Synthesis of Graphene Oxide

There is intense interest in graphene in fields such as physics, chemistry, and materials science, among others. Interest in graphene's exceptional physical properties, chemical tunability, and potential for applications has generated thousands of publications and an accelerating pace of research, making review of such research timely. Here is an overview of the synthesis, properties, and applications of graphene and related materials (primarily, graphite oxide and its colloidal suspensions and materials made from them), from a materials science perspective.

/pdf/graphene-and-graphene-oxide-synthesis-properties-and-2q80uaujok.pdf

Graphene and Graphene Oxide: Synthesis, Properties, and Applications

The richness of optical and electronic properties of graphene attracts enormous interest. Graphene has high mobility and optical transparency, in addition to flexibility, robustness and environmental stability. So far, the main focus has been on fundamental physics and electronic devices. However, we believe its true potential lies in photonics and optoelectronics, where the combination of its unique optical and electronic properties can be fully exploited, even in the absence of a bandgap, and the linear dispersion of the Dirac electrons enables ultrawideband tunability. The rise of graphene in photonics and optoelectronics is shown by several recent results, ranging from solar cells and light-emitting devices to touch screens, photodetectors and ultrafast lasers. Here we review the state-of-the-art in this emerging field.

/pdf/graphene-photonics-and-optoelectronics-3ddg6ukzcu.pdf

Graphene photonics and optoelectronics

Flexible graphene films were prepared by the filtration of water-soluble noncovalently functionalized graphene sheets with pyrenebutyrate. The work presented here will not only open a new way for preparing water-soluble graphene dispersions but also provide a general route for fabricating conducting films based on graphene.

Flexible Graphene Films via the Filtration of Water-Soluble Noncovalent Functionalized Graphene Sheets

Self-assembly of two-dimensional graphene sheets is an important strategy for producing macroscopic graphene architectures for practical applications, such as thin films and layered paperlike materials. However, construction of graphene self-assembled macrostructures with three-dimensional networks has never been realized. In this paper, we prepared a self-assembled graphene hydrogel (SGH) via a convenient one-step hydrothermal method. The SGH is electrically conductive, mechanically strong, and thermally stable and exhibits a high specific capacitance. The high-performance SGH with inherent biocompatibility of carbon materials is attractive in the fields of biotechnology and electrochemistry, such as drug-delivery, tissue scaffolds, bionic nanocomposites, and supercapacitors.

Self-Assembled Graphene Hydrogel via a One-Step Hydrothermal Process

https://www.researchgate.net/file.PostFileLoader.html?id=54c7dbcfd685cc52128b4673&assetKey=AS%3A273682792943621%401442262470301

An improved Hummers method for eco-friendly synthesis of graphene oxide

Graphene, a one-atom layer of graphite, possesses a unique two-dimensional structure and excellent mechanical, thermal, and electrical properties. Thus, it has been regarded as an important component for making various functional composite materials. Graphene can be prepared through physical, chemical and electrochemical approaches. Among them, chemical methods were tested to be effective for producing chemically converted graphene (CCG) from various precursors (such as graphite, carbon nanotubes, and polymers) in large scale and at low costs. Therefore, CCG is more suitable for synthesizing high-performance graphene based composites. In this progress report, we review the recent advancements in the studies of the composites of CCG and small molecules, polymers, inorganic nanoparticles or other carbon nanomaterials. The methodology for preparing CCG and its composites has been summarized. The applications of CCG-based functional composite materials are also discussed.

Functional Composite Materials Based on Chemically Converted Graphene

A water-soluble cationic conjugated oligomer, oligo(2-(4-(1-pyrenyl)butanoyloxy)ethyltrimethylammonium bromide) (OPBEAB) was synthesized by the combination of chemical and electrochemical synthesis techniques. The oligomer has an average repeat unit of 4 and a high quantum yield ( Ф ) of 0.7 in an aqueous solution containing 5.91 × 10 −3  mol L −1 sodium dodecyl sulfate (SDS). In this medium, surfactant molecules formed shielding layers along the OPBEAB chains and prevented aggregation of the oligomer and also improved its fluorescence stability. The fluorescence quenching of cationic oligomer (OPBEAB) depends strongly on the mixing sequence of the probe molecule (OPBEAB), analyte (TNT), and anionic surfactant (SDS). A molecule probe based on OPBEAB can rapidly detect ultra-trace TNT in both pure aqueous solution and environmental ground water with high sensitivity. The Stern–Volmer constant ( K SV ) of the probe in aqueous solution was measured to be as high as 5.30 × 10 5  mol −1  L and the limit of detection was about 7.0 × 10 −8  mol L −1 (70 ppb) under optimized conditions.

Chun Li

Papers

Flexible Graphene Films via the Filtration of Water-Soluble Noncovalent Functionalized Graphene Sheets

Self-Assembled Graphene Hydrogel via a One-Step Hydrothermal Process

An improved Hummers method for eco-friendly synthesis of graphene oxide

Functional Composite Materials Based on Chemically Converted Graphene

A water-soluble cationic oligopyrene derivative : Spectroscopic studies and sensing applications